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Y2MnPtO7

Alexandria ALEX

Alex-ID: agm021998403 · Space group: Imma (#74)

Alexandria Database API

Basic Information

Formula
Y2MnPtO7
Alex-ID
agm021998403
Elements
4
Sites
22
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
264.22
ų
Cell a
7.2041
Å
Cell b
7.2041
Å
Cell c
7.2041
Å
α angle
120.45
°
β angle
119.62
°
γ angle
89.94
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y2MnPtO7
Y
4.00 · 18.2%
Mn
2.00 · 9.1%
Pt
2.00 · 9.1%
O
14.00 · 63.6%

Energy & Stability

Energy above hull
0.0056
eV/atom
Formation energy
-2.6462
eV/atom
Corrected total energy
-183.9992
eV
Raw total energy
-170.8055
eV

Electronic Structure

Indirect band gap
0.3646
eV
Direct band gap
0.6801
eV
DOS at Fermi level
0.0681
Total magnetisation
6.0002
μB

Additional Information

Prototype ID

ABC2D7_42_spg74

Decomposition

Y2Mn2O7 Y2Pt2O7

Computed at

2025-03-06 13:37:39

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm021998403).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX 
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data 
# CIF generated by HEAS from Alexandria entry agm021998403
data_agm021998403
_cell_length_a     7.20409
_cell_length_b     7.20409
_cell_length_c     7.20409
_cell_angle_alpha  120.45383
_cell_angle_beta   119.61760
_cell_angle_gamma  89.93968
_cell_volume       264.21549
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Y1 Y 0.00000 0.00000 0.00000 1.00000
  Y2 Y 0.50000 0.00000 0.50000 1.00000
  Y3 Y 0.50000 0.50000 0.50000 1.00000
  Y4 Y 0.50000 0.00000 0.00000 1.00000
  Mn1 Mn 0.50000 0.50000 0.00000 1.00000
  Mn2 Mn 0.00000 0.50000 0.50000 1.00000
  Pt1 Pt 0.00000 0.00000 0.50000 1.00000
  Pt2 Pt 0.00000 0.50000 0.00000 1.00000
  O1 O 0.90613 0.15613 0.75000 1.00000
  O2 O 0.32556 0.57556 0.75000 1.00000
  O3 O 0.91117 0.58225 0.74217 1.00000
  O4 O 0.34008 0.16901 0.75783 1.00000
  O5 O 0.34008 0.58225 0.17108 1.00000
  O6 O 0.91117 0.16901 0.32892 1.00000
  O7 O 0.09387 0.84387 0.25000 1.00000
  O8 O 0.67444 0.42444 0.25000 1.00000
  O9 O 0.08883 0.41775 0.25783 1.00000
  O10 O 0.65992 0.83099 0.24217 1.00000
  O11 O 0.65992 0.41775 0.82892 1.00000
  O12 O 0.08883 0.83099 0.67108 1.00000
  O13 O 0.37511 0.12511 0.25000 1.00000
  O14 O 0.62489 0.87489 0.75000 1.00000
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